Dynamical variational principles for strongly correlated electron systems

The self-energy-functional approach (SFA) is discussed in the context of different variational principles for strongly correlated electron systems. Formal analogies between static and dynamical variational approaches, different types of approximation strategies and the relations to density-functional and dynamical mean-field theory are emphasized. The discussion elucidates the strengths of the SFA in the construction of new non-perturbative approximations but also the limitations of the approach and thereby opens up future perspectives.Comment: 12 pages, 1 eps figures included, Adv. Solid State Phys. (in press

Disorder- and correlation-driven metal-insulator transitions

Metal-insulator transitions driven by disorder (Delta) and/or by electron correlations (U) are investigated within the Anderson-Hubbard model with local binary-alloy disorder using a simple but consistent mean-field approach. The Delta-U phase diagram is derived and discussed for T=0 and finite temperatures.Comment: 2 pages, 2 figures, submitted to the SCES'04, Ref.4 update

Dynamical mean-field study of the Mott transition in thin films

The correlation-driven transition from a paramagnetic metal to a paramagnetic Mott-Hubbard insulator is studied within the half-filled Hubbard model for a thin-film geometry. We consider simple-cubic films with different low-index surfaces and film thickness d ranging from d=1 (two-dimensional) up to d=8. Using the dynamical mean-field theory, the lattice (film) problem is self-consistently mapped onto a set of d single-impurity Anderson models which are indirectly coupled via the respective baths of conduction electrons. The impurity models are solved at zero temperature using the exact-diagonalization algorithm. We investigate the layer and thickness dependence of the electronic structure in the low-energy regime. Effects due to the finite film thickness are found to be the more pronounced the lower is the film-surface coordination number. For the comparatively open sc(111) geometry we find a strong layer dependence of the quasi-particle weight while it is much less pronounced for the sc(110) and the sc(100) film geometries. For a given geometry and thickness d there is a unique critical interaction strength Uc2(d) at which all effective masses diverge and there is a unique strength Uc1(d) where the insulating solution disappears. Uc2(d) and Uc1(d) gradually increase with increasing thickness eventually approaching their bulk values. A simple analytical argument explains the complete geometry and thickness dependence of Uc2. Uc1 is found to scale linearly with Uc2.Comment: LaTeX, 17 pages, 15 eps figures included, Eur. Phys. J. B (in press

Metallic surface of a Mott insulator - Mott insulating surface of a metal

The dynamical mean-field theory (DMFT) is employed to study the Mott transition in the semi-infinite Hubbard model at half-filling and zero temperature. We consider the low-index surfaces of the three-dimensional simple-cubic lattice and systematically vary the model parameters at the very surface. Within the DMFT the problem is self-consistently mapped onto a set of coupled effective impurity models corresponding to the inequivalent layers parallel to the surface. Assuming that the influence of the Hubbard bands on the low-energy quasi-particle resonance can be neglected at the critical point, a simplified ``linearized DMFT'' becomes possible which is formally equivalent to the Weiss molecular-field theory for the semi-infinite Ising model. This implies that qualitatively the rich phenomenology of the Landau description of second-order phase transitions at surfaces has a direct analogue for the surface Mott transition. Motivated by this formal analogy, we work out the predictions of the linearized DMFT in detail. It is found that under certain circumstances the surface of a Mott insulator can be metallic while a Mott-insulating surface of a normal metal is not possible. The corresponding phase diagrams, the (mean-field) critical exponents and the critical profiles of the quasi-particle weight are derived. The results are confirmed by a fully numerical evaluation of the DMFT equations using the exact-diagonalization (ED) method.Comment: LaTeX, 35 pages, 19 eps figures included, submitted to Phys. Rev.

``Linearized'' Dynamical Mean-Field Theory for the Mott-Hubbard transition

The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the Fermi energy. In this approach, the DMFT equations are linearized, and the value for the critical Coulomb repulsion U_{\rm c} can be calculated analytically. For the symmetric single-band Hubbard model at zero temperature, the critical value is found to be given by 6 times the square root of the second moment of the free (U=0) density of states. This result is in good agreement with the numerical value obtained from the Projective Selfconsistent Method and recent Numerical Renormalization Group calculations for the Bethe and the hypercubic lattice in infinite dimensions. The generalization to more complicated lattices is discussed. The ``linearized DMFT'' yields plausible results for the complete geometry dependence of the critical interaction.Comment: 8 page

Variational cluster approach to ferromagnetism in infinite dimensions and in one-dimensional chains

The variational cluster approach (VCA) is applied to study spontaneous ferromagnetism in the Hubbard model at zero temperature. We discuss several technical improvements of the numerical implementation of the VCA which become necessary for studies of a ferromagnetically ordered phase, e.g. more accurate techniques to evaluate the variational ground-state energy, improved local as well as global algorithms to find stationary points, and different methods to locate the magnetic phase transition. Using the single-site VCA, i.e. the dynamical impurity approximation (DIA), the ferromagnetic phase diagram of the model in infinite dimensions is worked out. The results are compared with previous dynamical mean-field studies for benchmarking purposes. The DIA results provide a unified picture of ferromagnetism in the infinite-dimensional model by interlinking different parameter regimes that are governed by different mechanisms for ferromagnetic order. Using the DIA and the VCA, we then study ferromagnetism in one-dimensional Hubbard chains with nearest and next-nearest-neighbor hopping t2. In comparison with previous results from the density-matrix renormalization group, the phase diagram is mapped out as a function of the Hubbard-U, the electron filling and t2. The stability of the ferromagnetic ground state against local and short-range non-local quantum fluctuations is discussed.Comment: 17 pages, 15 figure